Chemoinformaics analysis of 2-Ethyl-3-methylpyrazine


Molecular Weight 122.171 nRot 1
Heavy Atom Molecular Weight 112.091 nRig 0
Exact Molecular Weight 122.084 nRing 1
Solubility: LogS -7.482 nHRing 1
Solubility: LogP 11.953 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 20.5579
nHD 0 BPOL 12.3121
QED 0.137
Synth 2.14
Natural Product Likeliness 0.424
NR-PPAR-gamma 0.262
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.023
HIA 0.005
CACO-2 -5.197
MDCK 0.00000463
BBB 0.004
PPB 0.994077
VDSS 3.233
FU 0.00940719
CYP1A2-inh 0.047
CYP1A2-sub 0.139
CYP2c19-inh 0.102
CYP2c19-sub 0.053
CYP2c9-inh 0.023
CYP2c9-sub 0.967
CYP2d6-inh 0.112
CYP2d6-sub 0.021
CYP3a4-inh 0.144
CYP3a4-sub 0.013
CL 5.049
T12 0.018
hERG 0.458
Ames 0.005
ROA 0.003
SkinSen 0.978
Carcinogencity 0.014
EI 0.922
Respiratory 0.244
NR-Aromatase 0.116
Antiviral No
Prediction 0.904072